Frontiers of Coarse-graining

粗粒度的前沿

• 批准号: 1465248
• 负责人: Gregory Voth
• 金额: $ 70万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-05-01 至 2021-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1465248&HistoricalAwards=false
• 关键词: Frontiers; Coarse; graining

Gregory Voth of the University of Chicago is supported by an award from the Theory, Models and Computational Methods program of the Chemistry Division for research to develop computer simulation methods for a number of highly complex systems, including living systems and a variety of artificial materials. Although the basic atomic and molecular structure of these systems is understood in a general way, it is not clear how to create accurate computer simulations of them that capture all the relevant details in a fast enough calculation to be practical. The investigators are extending their research that has already proved highly successful in developing computer simulations of a number of systems. Applications include, for example, an unraveling of the details of viral infection, the development of new materials inspired by biology, and the use of biomass and carbon sequestration to help protect the environment. The work is, thus, having an impact on the progress of science by influencing our basic understanding of the molecular structure and function of a wide array of systems. It is having a further broad impact on the training of the next generation of scientists and on broadening participation in science through the involvement in the research of students from underrepresented minority groups in Chicago.The investigators are focusing on the development and application of systematic multiscale theory and computer simulation methods. The methods being developed in this research fall in the realm of coarse-graining techniques in which conceptual advances drawn from statistical mechanics, quantum mechanics and condensed phase dynamics are combined. The objective of these new multiscale theories and simulation methods is to connect molecular behavior with phenomena occurring at significantly larger length and time scales in complex systems. The mathematical basis for this work is the statistical mechanical implementation of force-matching and related variational approaches, as well as nonequilibrium statistical mechanics and quantum mechanics. Various connected resolutions of the theoretical framework are being considered, including highly (ultra) coarse-grained, quasi-molecular coarse-grained and quantum mechanically coarse-grained scales.

芝加哥大学的Gregory Voth获得了化学系理论、模型和计算方法项目的奖项，用于研究为许多高度复杂的系统开发计算机模拟方法，包括生命系统和各种人造材料。虽然这些系统的基本原子和分子结构是以一般的方式理解的，但目前还不清楚如何创建精确的计算机模拟，以足够快的计算捕获所有相关的细节。研究人员正在扩展他们的研究，这项研究已经证明在开发一些系统的计算机模拟方面非常成功。应用包括，例如，解开病毒感染的细节，开发受生物学启发的新材料，以及使用生物质和碳封存来帮助保护环境。因此，这项工作通过影响我们对各种系统的分子结构和功能的基本理解，对科学的进步产生了影响。它对下一代科学家的培训和通过芝加哥代表性不足的少数群体的学生参与研究扩大对科学的参与产生了进一步的广泛影响，调查人员正在集中精力发展和应用系统的多尺度理论和计算机模拟方法。本研究中开发的方法属于粗粒化技术领域，其中结合了统计力学，量子力学和凝聚相动力学的概念进展。这些新的多尺度理论和模拟方法的目标是将分子行为与复杂系统中发生在更大长度和时间尺度上的现象联系起来。这项工作的数学基础是力匹配和相关变分方法的统计力学实现，以及非平衡统计力学和量子力学。正在考虑的理论框架，包括高度（超）粗粒，准分子粗粒和量子力学粗粒尺度的各种连接的决议。